[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate

C25H25N5O2S — CID 89153157

IUPAC[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
SMILES[H]/N=C(\N)c1cc2c(OC(CO/C(=N/C)NNc3ccccc3)c3ccccc3)cccc2s1
InChIInChI=1S/C25H25N5O2S/c1-28-25(30-29-18-11-6-3-7-12-18)31-16-21(17-9-4-2-5-10-17)32-20-13-8-14-22-19(20)15-23(33-22)24(26)27/h2-15,21,29H,16H2,1H3,(H3,26,27)(H,28,30)
InChIKeyRJDRZJWRPZPCCJ-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.92
Rot. Bonds8

About [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate (PubChem CID 89153157) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate.

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
PubChem CID89153157
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
SMILES[H]/N=C(\N)c1cc2c(OC(CO/C(=N/C)NNc3ccccc3)c3ccccc3)cccc2s1
InChIInChI=1S/C25H25N5O2S/c1-28-25(30-29-18-11-6-3-7-12-18)31-16-21(17-9-4-2-5-10-17)32-20-13-8-14-22-19(20)15-23(33-22)24(26)27/h2-15,21,29H,16H2,1H3,(H3,26,27)(H,28,30)
InChIKeyRJDRZJWRPZPCCJ-UHFFFAOYSA-N
XLogP4.92
TPSA104.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate?
The IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate (CID 89153157) is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate.
What is the SMILES notation for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate?
The canonical SMILES for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate is [H]/N=C(\N)c1cc2c(OC(CO/C(=N/C)NNc3ccccc3)c3ccccc3)cccc2s1.
What is the InChIKey of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate?
The InChIKey is RJDRZJWRPZPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-28-25(30-29-18-11-6-3-7-12-18)31-16-21(17-9-4-2-5-10-17)32-20-13-8-14-22-19(20)15-23(33-22)24(26)27/h2-15,21,29H,16H2,1H3,(H3,26,27)(H,28,30).
What are the key properties of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate?
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate has a molecular weight of 459.58 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate is sourced from PubChem (CID 89153157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).